2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide

C25H26F3N7O — CID 155552203

IUPAC2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3cnn(CC(=O)N(C)C)c3)ccc2n1
InChIInChI=1S/C25H26F3N7O/c1-14(17-7-19(25(26,27)28)10-20(29)8-17)31-24-21-9-16(5-6-22(21)32-15(2)33-24)18-11-30-35(12-18)13-23(36)34(3)4/h5-12,14H,13,29H2,1-4H3,(H,31,32,33)/t14-/m1/s1
InChIKeyKEQHWBPACQMDFK-CQSZACIVSA-N
MW497.53 g/mol
LogP4.66
Rot. Bonds6

About 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 155552203) has the molecular formula C25H26F3N7O and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID155552203
Molecular FormulaC25H26F3N7O
Molecular Weight497.53 g/mol
Exact Mass497.22
IUPAC Name2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3cnn(CC(=O)N(C)C)c3)ccc2n1
InChIInChI=1S/C25H26F3N7O/c1-14(17-7-19(25(26,27)28)10-20(29)8-17)31-24-21-9-16(5-6-22(21)32-15(2)33-24)18-11-30-35(12-18)13-23(36)34(3)4/h5-12,14H,13,29H2,1-4H3,(H,31,32,33)/t14-/m1/s1
InChIKeyKEQHWBPACQMDFK-CQSZACIVSA-N
XLogP4.66
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide (CID 155552203) is 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3cnn(CC(=O)N(C)C)c3)ccc2n1.
What is the InChIKey of 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is KEQHWBPACQMDFK-CQSZACIVSA-N. The full InChI is InChI=1S/C25H26F3N7O/c1-14(17-7-19(25(26,27)28)10-20(29)8-17)31-24-21-9-16(5-6-22(21)32-15(2)33-24)18-11-30-35(12-18)13-23(36)34(3)4/h5-12,14H,13,29H2,1-4H3,(H,31,32,33)/t14-/m1/s1.
What are the key properties of 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 497.53 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 155552203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).